Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling

A Rossi, C Stagno, A Piperno, N Iraci… - Applied …, 2024 - Wiley Online Library
A consistent series of Pt (II) polypyridyl complexes (ie, LDP‐10–25), previously obtained and
characterized by our research group, underwent extensive biological investigations to verify …

Design, synthesis, structural characterization, molecular docking, antibacterial, anticancer activities, and density functional theory calculations of novel MnII, CoII, NiII …

AQS Soliman, SA Abdel-Latif, S Abdel-Khalik… - Journal of Molecular …, 2024 - Elsevier
This study was designed to prepare novel metal chelates obtained from 4-((3-methyl-5-oxo-
1-phenyl-pyrazol-4-yl) diazenyl)-N-(pyrimidin-2-yl) benzenesulfon amide (MPSA). They are …

Investigating the binding of organic charge transfer co-crystals to human serum albumin by experimental and theoretical methods: spectroscopy, molecular docking …

IM Khan, A Khan, S Shakya, M Osama… - New Journal of …, 2024 - pubs.rsc.org
A new complex was formed by the transfer of charge between 2-ethylimidazole (2-EIM) as
an electron donor and 1, 2, 4, 5-benzenetetracarboxylic acid (BTC) as a π acceptor and …

Synthesis, anticancer evaluation, photophysical properties and molecular docking studies of new thiazolyl-thiadiazolyl ketones (D-π-A structured)

A Bayazeed, H Alharbi, AI Alalawy, RB Alnoman… - … of Photochemistry and …, 2024 - Elsevier
A series of thiazolyl-thiadiazolyl ketones 5a and 5b and their corresponding Schiff's bases
6a and 6b were synthesized based on the reaction of 2-(2-amino-4-methylthiazol-5-yl)-N-(4 …

New pyrimidinothiophene derivatives: Synthesis, spectroscopic analysis, X-ray, DFT calculation, biological activity studies and ADMET prediction

Y Ding, Y Zhang, L Yan, L Liu - Journal of Molecular Structure, 2023 - Elsevier
Pyrimidine has been found in numerous essential components of the organism and plays a
significant role in the human body. Therefore, the derivatives have potent antibacterial and …

Development of efficient fluorescent sensor for the detection of hazard aromatic nitro compounds via N-(1-naphthyl) ethylenediamine: experimental and DFT studies

E Elbayoumy, MO Elassi, GM Khairy… - Journal of Molecular …, 2023 - Elsevier
Selective detection of the poisonous aromatic nitro compounds (ANCs) in the industrial
wastewater is urgently needed to regulate its percentage and thereby aid in environmental …

Computational, reactivity, fukui function, molecular docking, and spectroscopic studies of a novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl) Hydrazono) Indolin-2-One

D Divya, V Srinivasan, A Prabakaran… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Abstract (E)-1-benzyl-3-(2-pyridine-2-yl) hydrazono) indolin-2-one (BPHI), an aromatic
moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09 …

Potentially Bioactive Novel Isophthalic Acid Based Azo Molecules: Synthesis, Characterization, Quantum Chemical Calculations, ADMET Properties, Molecular …

M Ulutürk, Ç Karabacak Atay, B Dede… - Polycyclic Aromatic …, 2024 - Taylor & Francis
We report here the synthesis of the two novel molecules 5-((5-hexyl-2, 4-dihydroxyphenyl)
diazenyl) isophthalic acid (3a) and 5-((5-ethyl-2, 4-dihydroxyphenyl) diazenyl) isophthalic …

Design, preparation, structural elucidation, spectroscopic, molecular docking studies, and DFT calculations of 6-(azo uracil)-1‑hydroxy-3-methylbenzene with copper …

HS Awes, AL El-Ansary, SA Abdel-Latif… - Journal of Molecular …, 2025 - Elsevier
Amino uracil diazonium salt combined with m-cresol yielded the ligand of 6-(azo uracil)-1‑
hydroxy-3-methylbenzene (AUAC) and its complexes with a divalent copper and zinc ions …

Exploring the Therapeutic Potential of 1, 3-Thiazole: A Decade Overview

A Manchare, S Parit, M Lele, N Hatvate - Medicinal Chemistry, 2025 - benthamdirect.com
The escalating prevalence of lifestyle and microbial diseases poses a significant threat to
human well-being, necessitating the discovery and development of novel drugs with distinct …